Title

Relationship between Strength of Hydrogen Bond and Barrier to Proton Transfer

Document Type

Article

Journal/Book Title

Journal of Infectious Diseases

Publication Date

4-1994

Publisher

University of Chicago Press

Volume

307

First Page

65

Last Page

71

DOI

10.1016/0166-1280(94)80118-5

Abstract

Barriers to proton transfer are computed using ab initio methods for a number of systems, charged and uncharged, that contain either intramolecular or intermolecular H-bonds. It is shown that the very strong H-bonds that occur in ionic H-bonds between electronegative atoms like O or F are characterized by proton transfer potentials that have a single symmetric minimum. The transfer barrier that separates the two minima in less strongly-bound complexes rises as the H-bond weakens, as a result of involvement of less electronegative atoms. The weakening is evident from the equilibrium H-bond lengths, as well as the calculated energetics. The strain introduced into intramolecular H-bonds can act to raise the proton transfer barrier. Nonetheless, the relationship between weaker H-bonds and lower barriers is apparent, even in excited electronic states.

Comments

http://www.sciencedirect.com/science/article/pii/0166128094801185

Publisher PDF is available for download through the link above.

Published by University of Chicago Press in the Journal of Infectious Diseases.

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